3-[6-hydroxy-4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile

• ChemBase编号: 553363
• 分子式: C15H16N6O3
• 平均质量: 328.32594
• 单一同位素质量: 328.1283884
• SMILES: c1(C(=O)N2CC(CN(c3c(C#N)nccn3)CC2)O)noc(c1)C
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC(C1)O)C(=O)c1noc(c1)C
• InChI: InChI=1S/C15H16N6O3/c1-10-6-12(19-24-10)15(23)21-5-4-20(8-11(22)9-21)14-13(7-16)17-2-3-18-14/h2-3,6,11,22H,4-5,8-9H2,1H3
• InChIKey: RZRWZHFHSLXODZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[6-hydroxy-4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile
• IUPAC传统名: 3-[6-hydroxy-4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile
• 别名: 3-{6-hydroxy-4-[(5-methylisoxazol-3-yl)carbonyl]-1,4-diazepan-1-yl}pyrazine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.479824
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.26984072
• LogD (pH = 7.4): -0.26984072
• Log P: -0.2698407
• 摩尔折射率: 85.0099 cm^3
• 极化性: 30.954977 Å^3
• 极化表面积: 119.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -2.03
• LOG S: -1.44
• 极化表面积: 119.38 Å^2
• 可自由旋转的化学键: 2